ACCESSION: MSBNK-BAFG-CSL2311094461
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N,N`-diphenyl-p-phenylenediamine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₈H₁₆N₂
CH$EXACT_MASS: 260.1313
CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2
CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
CH$LINK: CAS 74-31-7
CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.544 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.1386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-009i-9300000000-538fd3913f842ad425d1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  52.0329 2.1 374
  54.0422 0.9 160
  65.0451 2.2 392
  66.0497 0.6 107
  73.0106 0.6 107
  74.0195 5.6 999
  75.0256 4.2 749
  76.0248 0.5 89
  76.0334 1.3 231
  77.0414 4.1 731
  78.0471 0.8 142
  80.0526 3.8 677
  85.0098 1.4 249
  86.0169 2.3 410
  87.0245 2.9 517
  88.0261 0.4 71
  88.0363 0.5 89
  89.041 4.5 802
  90.0432 1 178
  98.0162 1.1 196
  99.0203 0.7 124
  100.0298 0.6 107
  101.0385 0.6 107
  102.047 1.2 214
  103.0525 0.7 124
  110.0159 0.6 107
  113.0394 2.6 463
  114.0401 0.8 142
  115.055 0.9 160
  126.0496 1.1 196
  127.0522 0.8 142
  127.0691 0.6 107
  128.0598 0.9 160
  139.0554 1.7 303
  140.05 1 178
//